1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea

C9H13N3O2S — CID 57149872

IUPAC1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea
SMILESNCCOc1ccc(N(S)C(N)=O)cc1
InChIInChI=1S/C9H13N3O2S/c10-5-6-14-8-3-1-7(2-4-8)12(15)9(11)13/h1-4,15H,5-6,10H2,(H2,11,13)
InChIKeyFBDORLHLLYFZSZ-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.75
Rot. Bonds4

About 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea

1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea (PubChem CID 57149872) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea
PubChem CID57149872
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea
SMILESNCCOc1ccc(N(S)C(N)=O)cc1
InChIInChI=1S/C9H13N3O2S/c10-5-6-14-8-3-1-7(2-4-8)12(15)9(11)13/h1-4,15H,5-6,10H2,(H2,11,13)
InChIKeyFBDORLHLLYFZSZ-UHFFFAOYSA-N
XLogP0.75
TPSA81.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
(E)-1-[4-(2-aminoethoxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102366350
2-[4-[5,8,11,20-tetrakis[4-(2-aminoethoxy)phenyl]-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]phenoxy]ethanamine
CID 176747721
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
N-[4-(3-aminopropoxy)phenyl]-N-methylpropanamide
CID 28755910
N-[4-(2-aminoethoxy)phenyl]-N-methylpyridine-3-carboxamide
CID 28755886
3-amino-N-methyl-N-(4-propoxyphenyl)propanamide
CID 98784032
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
2-[4-(2-aminoethoxy)phenoxy]-4-methoxybutanamide
CID 70366798
N-[4-(3-aminopropoxy)phenyl]-N-methylcyclopropanecarboxamide
CID 28755916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea?
The IUPAC name of 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea (CID 57149872) is 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea is NCCOc1ccc(N(S)C(N)=O)cc1.
What is the InChIKey of 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea?
The InChIKey is FBDORLHLLYFZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-5-6-14-8-3-1-7(2-4-8)12(15)9(11)13/h1-4,15H,5-6,10H2,(H2,11,13).
What are the key properties of 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea?
1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea has a molecular weight of 227.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea is sourced from PubChem (CID 57149872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).